Crystallography Open Database

Information card for entry 7206378

7206377 << 7206378 >> 7206379

Preview

Coordinates	7206378.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	NomM
Formula	C13 H12 N2 O
Calculated formula	C13 H12 N2 O
SMILES	O=C(Nc1cc(ccc1)C)c1ncccc1
Title of publication	Structural systematics and conformational analyses of a 3 ×3 isomer grid of nine N-(tolyl)pyridinecarboxamides and three chlorinated relatives
Authors of publication	Mocilac, Pavle; Gallagher, John F.
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	17
Pages of publication	5354
a	9.2326 ± 0.0004 Å
b	14.0836 ± 0.0004 Å
c	9.4162 ± 0.0004 Å
α	90°
β	105.661 ± 0.004°
γ	90°
Cell volume	1178.92 ± 0.08 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1375
Residual factor for significantly intense reflections	0.0292
Weighted residual factors for significantly intense reflections	0.0362
Weighted residual factors for all reflections included in the refinement	0.0446
Goodness-of-fit parameter for all reflections included in the refinement	0.667
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7206378.html